[
  {
    "molid": "mol13752",
    "smiles": "NCC[n+]1ccc2ccccc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[n+]1ccc2ccccc2c1",
        "std_free_energy": -4.689984321594238,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[n+]1ccc2ccccc2c1",
        "std_free_energy": -5.196829795837402,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8499999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.84999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]